# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kb
_database_code_depnum_ccdc_archive 'CCDC 1058059'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H44 Cd N4 O16'
_chemical_formula_weight         757.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.679(5)
_cell_length_b                   27.134(7)
_cell_length_c                   6.9113(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.222(8)
_cell_angle_gamma                90.00
_cell_volume                     3306.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3289
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      26.00

_exptl_crystal_description       Needles
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17756
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3289
_reflns_number_gt                2828
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1079P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3289
_refine_ls_number_parameters     241
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.44310(2) 0.0000 0.24340(5) 0.01508(17) Uani 1 2 d S . .
O1W O 0.3051(2) 0.0000 0.2102(6) 0.0245(9) Uani 1 2 d S . .
O2W O -0.12009(19) -0.08788(13) 0.3966(5) 0.0292(7) Uani 1 1 d . . .
H2W1 H -0.092(4) -0.110(3) 0.427(10) 0.050 Uiso 1 1 d . . .
H2W2 H -0.145(4) -0.109(2) 0.294(9) 0.050 Uiso 1 1 d . . .
O101 O 0.4327(2) 0.0000 0.9002(6) 0.0235(9) Uani 1 2 d S . .
O102 O 0.4279(2) 0.0000 0.5864(6) 0.0201(9) Uani 1 2 d S . .
C101 C 0.3094(3) 0.0000 0.7320(9) 0.0326(16) Uani 1 2 d S . .
H10A H 0.2894 0.0005 0.5990 0.049 Uiso 1 2 calc SR . .
H10B H 0.2923 0.0286 0.7977 0.049 Uiso 0.50 1 calc PR . .
H10C H 0.2922 -0.0292 0.7940 0.049 Uiso 0.50 1 calc PR . .
C102 C 0.3943(3) 0.0000 0.7400(8) 0.0194(12) Uani 1 2 d S . .
O201 O 0.00536(17) 0.20701(11) -0.8383(4) 0.0236(7) Uani 1 1 d . . .
C201 C 0.0000 0.1849(2) -1.0000 0.0163(11) Uani 1 2 d S . .
C202 C 0.0000 0.1297(2) -1.0000 0.0264(13) Uani 1 2 d S . .
H20A H 0.0512 0.1179 -1.0000 0.040 Uiso 0.50 1 calc PR . .
H20B H -0.0289 0.1179 -1.1137 0.040 Uiso 0.50 1 calc PR . .
H20C H -0.0223 0.1179 -0.8863 0.040 Uiso 0.50 1 calc PR . .
N11 N 0.43714(17) 0.08373(12) 0.2779(5) 0.0133(7) Uani 1 1 d . . .
N12 N 0.55225(17) 0.19391(12) 0.1947(5) 0.0137(6) Uani 1 1 d . . .
H12 H 0.5419 0.2249 0.1882 0.016 Uiso 1 1 calc R . .
C11 C 0.4929(2) 0.16262(14) 0.2433(5) 0.0129(7) Uani 1 1 d . . .
C12 C 0.4954(2) 0.11184(15) 0.2309(5) 0.0137(7) Uani 1 1 d . . .
H12A H 0.5386 0.0968 0.1890 0.016 Uiso 1 1 calc R . .
C13 C 0.3751(2) 0.10561(15) 0.3399(6) 0.0167(8) Uani 1 1 d . . .
H13 H 0.3356 0.0859 0.3770 0.020 Uiso 1 1 calc R . .
C14 C 0.3676(2) 0.15575(15) 0.3506(6) 0.0168(8) Uani 1 1 d . . .
H14 H 0.3232 0.1698 0.3895 0.020 Uiso 1 1 calc R . .
C15 C 0.4271(2) 0.18514(16) 0.3028(5) 0.0169(8) Uani 1 1 d . . .
H15 H 0.4237 0.2193 0.3099 0.020 Uiso 1 1 calc R . .
O21 O 0.64696(15) 0.13832(11) 0.1594(4) 0.0202(6) Uani 1 1 d . . .
C21 C 0.6238(2) 0.18092(15) 0.1568(5) 0.0162(8) Uani 1 1 d . . .
C22 C 0.6760(2) 0.22358(15) 0.1211(6) 0.0181(8) Uani 1 1 d . . .
H22A H 0.6470 0.2510 0.0641 0.022 Uiso 1 1 calc . . .
H22B H 0.7131 0.2137 0.0318 0.022 Uiso 1 1 calc . . .
C23 C 0.7162(2) 0.23921(15) 0.3145(6) 0.0172(8) Uani 1 1 d . . .
C24 C 0.6824(2) 0.27224(16) 0.4356(6) 0.0203(9) Uani 1 1 d . . .
H24 H 0.6367 0.2870 0.3935 0.024 Uiso 1 1 calc R . .
C25 C 0.7841(2) 0.21652(16) 0.3813(6) 0.0190(8) Uani 1 1 d . . .
H25 H 0.8070 0.1939 0.3032 0.023 Uiso 1 1 calc R . .
O3W O 0.0000 0.15351(17) -0.5000 0.0235(9) Uani 1 2 d SD . .
H3W1 H 0.002(4) 0.170(2) -0.610(5) 0.050 Uiso 1 1 d D . .
O4W O -0.0602(2) 0.0000 0.2632(7) 0.0352(12) Uani 1 2 d S . .
H4W1 H -0.08262(17) -0.02463(14) 0.3259(5) 0.050 Uiso 1 1 d . . .
O5W O -0.20319(17) -0.12178(14) 0.0739(5) 0.0347(8) Uani 1 1 d R . .
H5W1 H -0.203(4) -0.105(3) -0.041(9) 0.050 Uiso 1 1 d . . .
H5W2 H -0.24902(18) -0.11927(14) 0.0812(5) 0.050 Uiso 1 1 d . . .
O6W O 0.18978(18) 0.06844(14) -0.7337(5) 0.0306(7) Uani 1 1 d R . .
H6W1 H 0.176(3) 0.078(2) -0.609(10) 0.050 Uiso 1 1 d . . .
H6W2 H 0.158(4) 0.045(2) -0.774(9) 0.050 Uiso 1 1 d . . .
O7W O 0.0849(3) 0.0000 0.1354(8) 0.0355(11) Uani 1 2 d SD . .
H7W1 H 0.076(5) 0.0000 0.005(3) 0.06(3) Uiso 1 2 d SD . .
H7W2 H 0.043(4) 0.0000 0.203(14) 0.08(4) Uiso 1 2 d SD . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N11 2.288(3) . ?
Cd1 N11 2.288(3) 6 ?
Cd1 O101 2.365(4) 1_554 ?
Cd1 O102 2.406(4) . ?
Cd1 O1W 2.434(4) . ?
Cd1 O101 2.476(4) 5_656 ?
Cd1 O102 2.487(4) 5_656 ?
O2W H2W1 0.79(7) . ?
O2W H2W2 1.00(7) . ?
O101 C102 1.255(7) . ?
O101 Cd1 2.365(4) 1_556 ?
O101 Cd1 2.476(4) 5_656 ?
O102 C102 1.254(7) . ?
O102 Cd1 2.487(4) 5_656 ?
C101 C102 1.497(8) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
O201 C201 1.266(4) . ?
C201 O201 1.266(4) 2_553 ?
C201 C202 1.498(8) . ?
C202 H20A 0.9600 . ?
C202 H20B 0.9600 . ?
C202 H20C 0.9600 . ?
N11 C13 1.345(5) . ?
N11 C12 1.341(5) . ?
N12 C21 1.357(5) . ?
N12 C11 1.410(5) . ?
N12 H12 0.8600 . ?
C11 C12 1.382(6) . ?
C11 C15 1.402(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.369(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O21 C21 1.226(5) . ?
C21 C22 1.512(5) . ?
C22 C23 1.527(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.391(6) . ?
C23 C25 1.397(6) . ?
C24 C25 1.391(6) 7_656 ?
C24 H24 0.9300 . ?
C25 C24 1.391(6) 7_656 ?
C25 H25 0.9300 . ?
O3W H3W1 0.89(2) . ?
O4W H4W1 0.903(5) . ?
O5W H5W1 0.91(7) . ?
O5W H5W2 0.818(4) . ?
O6W H6W1 0.95(7) . ?
O6W H6W2 0.87(7) . ?
O7W H7W1 0.91(2) . ?
O7W H7W2 0.91(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cd1 N11 166.55(16) . 6 ?
N11 Cd1 O101 95.96(8) . 1_554 ?
N11 Cd1 O101 95.96(8) 6 1_554 ?
N11 Cd1 O102 83.56(8) . . ?
N11 Cd1 O102 83.56(8) 6 . ?
O101 Cd1 O102 169.16(14) 1_554 . ?
N11 Cd1 O1W 87.49(7) . . ?
N11 Cd1 O1W 87.49(7) 6 . ?
O101 Cd1 O1W 84.36(14) 1_554 . ?
O102 Cd1 O1W 84.80(14) . . ?
N11 Cd1 O101 95.21(8) . 5_656 ?
N11 Cd1 O101 95.21(8) 6 5_656 ?
O101 Cd1 O101 66.67(16) 1_554 5_656 ?
O102 Cd1 O101 124.17(13) . 5_656 ?
O1W Cd1 O101 151.03(14) . 5_656 ?
N11 Cd1 O102 89.90(7) . 5_656 ?
N11 Cd1 O102 89.90(7) 6 5_656 ?
O101 Cd1 O102 118.37(13) 1_554 5_656 ?
O102 Cd1 O102 72.47(15) . 5_656 ?
O1W Cd1 O102 157.27(14) . 5_656 ?
O101 Cd1 O102 51.70(13) 5_656 5_656 ?
H2W1 O2W H2W2 90(6) . . ?
C102 O101 Cd1 151.8(4) . 1_556 ?
C102 O101 Cd1 94.8(3) . 5_656 ?
Cd1 O101 Cd1 113.33(16) 1_556 5_656 ?
C102 O102 Cd1 158.2(4) . . ?
C102 O102 Cd1 94.3(3) . 5_656 ?
Cd1 O102 Cd1 107.53(15) . 5_656 ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O102 C102 O101 119.2(5) . . ?
O102 C102 C101 120.3(5) . . ?
O101 C102 C101 120.5(5) . . ?
O201 C201 O201 123.3(5) . 2_553 ?
O201 C201 C202 118.4(3) . . ?
O201 C201 C202 118.4(3) 2_553 . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C13 N11 C12 119.1(3) . . ?
C13 N11 Cd1 121.1(3) . . ?
C12 N11 Cd1 119.8(2) . . ?
C21 N12 C11 127.6(3) . . ?
C21 N12 H12 116.2 . . ?
C11 N12 H12 116.2 . . ?
C12 C11 C15 119.0(4) . . ?
C12 C11 N12 123.9(3) . . ?
C15 C11 N12 117.1(3) . . ?
N11 C12 C11 121.5(3) . . ?
N11 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
N11 C13 C14 122.6(4) . . ?
N11 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C11 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
C11 C15 H15 120.6 . . ?
O21 C21 N12 123.9(4) . . ?
O21 C21 C22 121.1(3) . . ?
N12 C21 C22 114.9(4) . . ?
C21 C22 C23 108.7(3) . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C25 118.8(4) . . ?
C24 C23 C22 120.9(4) . . ?
C25 C23 C22 120.0(4) . . ?
C23 C24 C25 121.1(4) . 7_656 ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 7_656 . ?
C24 C25 C23 120.1(4) 7_656 . ?
C24 C25 H25 119.9 7_656 . ?
C23 C25 H25 119.9 . . ?
H5W1 O5W H5W2 94(4) . . ?
H6W1 O6W H6W2 107(5) . . ?
H7W1 O7W H7W2 115(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Cd1 O102 C102 88.06(7) . . . . ?
N11 Cd1 O102 C102 -88.06(7) 6 . . . ?
O101 Cd1 O102 C102 0.000(2) 1_554 . . . ?
O1W Cd1 O102 C102 0.000(2) . . . . ?
O101 Cd1 O102 C102 180.000(2) 5_656 . . . ?
O102 Cd1 O102 C102 180.000(2) 5_656 . . . ?
N11 Cd1 O102 Cd1 -91.94(7) . . . 5_656 ?
N11 Cd1 O102 Cd1 91.94(7) 6 . . 5_656 ?
O101 Cd1 O102 Cd1 180.000(1) 1_554 . . 5_656 ?
O1W Cd1 O102 Cd1 180.0 . . . 5_656 ?
O101 Cd1 O102 Cd1 0.0 5_656 . . 5_656 ?
O102 Cd1 O102 Cd1 0.0 5_656 . . 5_656 ?
Cd1 O102 C102 O101 180.000(2) . . . . ?
Cd1 O102 C102 O101 0.0 5_656 . . . ?
Cd1 O102 C102 C101 0.000(2) . . . . ?
Cd1 O102 C102 C101 180.0 5_656 . . . ?
Cd1 O101 C102 O102 180.000(1) 1_556 . . . ?
Cd1 O101 C102 O102 0.0 5_656 . . . ?
Cd1 O101 C102 C101 0.000(2) 1_556 . . . ?
Cd1 O101 C102 C101 180.0 5_656 . . . ?
N11 Cd1 N11 C13 -44.5(8) 6 . . . ?
O101 Cd1 N11 C13 107.8(3) 1_554 . . . ?
O102 Cd1 N11 C13 -61.3(3) . . . . ?
O1W Cd1 N11 C13 23.7(3) . . . . ?
O101 Cd1 N11 C13 174.8(3) 5_656 . . . ?
O102 Cd1 N11 C13 -133.7(3) 5_656 . . . ?
N11 Cd1 N11 C12 137.4(5) 6 . . . ?
O101 Cd1 N11 C12 -70.4(3) 1_554 . . . ?
O102 Cd1 N11 C12 120.5(3) . . . . ?
O1W Cd1 N11 C12 -154.4(3) . . . . ?
O101 Cd1 N11 C12 -3.3(3) 5_656 . . . ?
O102 Cd1 N11 C12 48.2(3) 5_656 . . . ?
C21 N12 C11 C12 -10.4(6) . . . . ?
C21 N12 C11 C15 171.2(3) . . . . ?
C13 N11 C12 C11 -0.5(5) . . . . ?
Cd1 N11 C12 C11 177.7(3) . . . . ?
C15 C11 C12 N11 -1.3(5) . . . . ?
N12 C11 C12 N11 -179.6(3) . . . . ?
C12 N11 C13 C14 2.4(6) . . . . ?
Cd1 N11 C13 C14 -175.8(3) . . . . ?
N11 C13 C14 C15 -2.4(6) . . . . ?
C13 C14 C15 C11 0.5(6) . . . . ?
C12 C11 C15 C14 1.2(5) . . . . ?
N12 C11 C15 C14 179.7(3) . . . . ?
C11 N12 C21 O21 0.3(6) . . . . ?
C11 N12 C21 C22 -176.3(3) . . . . ?
O21 C21 C22 C23 -86.5(4) . . . . ?
N12 C21 C22 C23 90.3(4) . . . . ?
C21 C22 C23 C24 -85.5(4) . . . . ?
C21 C22 C23 C25 87.8(4) . . . . ?
C25 C23 C24 C25 1.3(6) . . . 7_656 ?
C22 C23 C24 C25 174.7(4) . . . 7_656 ?
C24 C23 C25 C24 -1.3(6) . . . 7_656 ?
C22 C23 C25 C24 -174.7(4) . . . 7_656 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.181
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kk
_database_code_depnum_ccdc_archive 'CCDC 1058060'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H56 Cd2 N8 O14'
_chemical_formula_weight         1217.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1490(5)
_cell_length_b                   10.2936(5)
_cell_length_c                   13.6107(7)
_cell_angle_alpha                104.922(4)
_cell_angle_beta                 109.154(5)
_cell_angle_gamma                95.153(4)
_cell_volume                     1274.01(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      25.49

_exptl_crystal_description       Plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6915
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.49
_reflns_number_total             4698
_reflns_number_gt                4305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4698
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.450
_refine_ls_restrained_S_all      1.450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.85253(3) 0.58322(3) 0.401141(19) 0.01348(9) Uani 1 1 d . . .
O101 O 0.9101(3) 0.8206(2) 0.40203(18) 0.0182(6) Uani 1 1 d . . .
O102 O 1.0570(3) 0.6783(2) 0.38540(18) 0.0153(5) Uani 1 1 d . . .
C100 C 1.0246(4) 0.7963(4) 0.3929(3) 0.0147(8) Uani 1 1 d . . .
C101 C 1.1286(4) 0.9097(4) 0.3911(3) 0.0219(9) Uani 1 1 d . . .
H10A H 1.2108 0.8752 0.3838 0.033 Uiso 1 1 calc R . .
H10B H 1.1568 0.9835 0.4580 0.033 Uiso 1 1 calc R . .
H10C H 1.0843 0.9423 0.3306 0.033 Uiso 1 1 calc R . .
O201 O 1.0069(3) 0.3614(3) 0.41303(18) 0.0208(6) Uani 1 1 d . . .
O202 O 0.7754(3) 0.3597(2) 0.36396(18) 0.0192(6) Uani 1 1 d . . .
C200 C 0.8796(4) 0.2991(4) 0.3782(2) 0.0149(8) Uani 1 1 d . . .
C201 C 0.8471(4) 0.1454(4) 0.3470(3) 0.0233(9) Uani 1 1 d . . .
H20A H 0.7463 0.1143 0.3222 0.035 Uiso 1 1 calc R . .
H20B H 0.8937 0.1167 0.4093 0.035 Uiso 1 1 calc R . .
H20C H 0.8805 0.1071 0.2895 0.035 Uiso 1 1 calc R . .
N11A N 0.6665(3) 0.6357(3) 0.4543(2) 0.0134(6) Uani 1 1 d . . .
N12A N 0.2741(3) 0.5450(3) 0.3461(2) 0.0135(6) Uani 1 1 d . . .
H12A H 0.2099 0.5800 0.3666 0.016 Uiso 1 1 calc R . .
C11A C 0.4156(4) 0.6043(3) 0.4138(3) 0.0131(8) Uani 1 1 d . . .
C12A C 0.5332(4) 0.5736(3) 0.3883(3) 0.0135(8) Uani 1 1 d . . .
H12B H 0.5189 0.5072 0.3229 0.016 Uiso 1 1 calc R . .
C13A C 0.6879(4) 0.7312(4) 0.5495(3) 0.0167(8) Uani 1 1 d . . .
H13A H 0.7804 0.7741 0.5955 0.020 Uiso 1 1 calc R . .
C14A C 0.5764(4) 0.7676(4) 0.5812(3) 0.0180(8) Uani 1 1 d . . .
H14A H 0.5936 0.8341 0.6472 0.022 Uiso 1 1 calc R . .
C15A C 0.4392(4) 0.7033(3) 0.5131(3) 0.0156(8) Uani 1 1 d . . .
H15A H 0.3630 0.7258 0.5331 0.019 Uiso 1 1 calc R . .
O21A O 0.3059(3) 0.3756(2) 0.21536(17) 0.0169(6) Uani 1 1 d . . .
C21A C 0.2266(4) 0.4390(4) 0.2524(3) 0.0149(8) Uani 1 1 d . . .
C22A C 0.0666(4) 0.4056(3) 0.1924(3) 0.0149(8) Uani 1 1 d . . .
H22A H 0.0328 0.3076 0.1706 0.018 Uiso 1 1 calc . . .
H22B H 0.0205 0.4504 0.2404 0.018 Uiso 1 1 calc . . .
C23A C 0.0300(4) 0.4543(3) 0.0926(3) 0.0132(8) Uani 1 1 d . . .
C24A C -0.0172(4) 0.3609(3) -0.0122(3) 0.0140(8) Uani 1 1 d . . .
H24A H -0.0289 0.2674 -0.0210 0.017 Uiso 1 1 calc R . .
C25A C 0.0467(4) 0.5939(3) 0.1034(3) 0.0140(8) Uani 1 1 d . . .
H25A H 0.0781 0.6574 0.1726 0.017 Uiso 1 1 calc R . .
N11B N 0.7302(3) 0.5333(3) 0.2035(2) 0.0160(7) Uani 1 1 d . . .
N12B N 0.6950(3) 0.7177(3) -0.0009(2) 0.0162(7) Uani 1 1 d . . .
H12C H 0.7103 0.6984 -0.0611 0.019 Uiso 1 1 calc R . .
C11B C 0.6919(4) 0.6102(4) 0.0462(3) 0.0150(8) Uani 1 1 d . . .
C12B C 0.7290(4) 0.6353(4) 0.1584(3) 0.0160(8) Uani 1 1 d . . .
H12D H 0.7537 0.7255 0.2035 0.019 Uiso 1 1 calc R . .
C13B C 0.6928(4) 0.4030(4) 0.1368(3) 0.0175(8) Uani 1 1 d . . .
H13B H 0.6908 0.3319 0.1671 0.021 Uiso 1 1 calc R . .
C14B C 0.6572(4) 0.3713(4) 0.0253(3) 0.0176(8) Uani 1 1 d . . .
H14B H 0.6338 0.2805 -0.0183 0.021 Uiso 1 1 calc R . .
C15B C 0.6568(4) 0.4758(4) -0.0205(3) 0.0169(8) Uani 1 1 d . . .
H15B H 0.6333 0.4565 -0.0955 0.020 Uiso 1 1 calc R . .
O21B O 0.6471(3) 0.8877(2) 0.11998(19) 0.0243(6) Uani 1 1 d . . .
C21B C 0.6767(4) 0.8473(4) 0.0379(3) 0.0186(8) Uani 1 1 d . . .
C22B C 0.7006(4) 0.9415(4) -0.0269(3) 0.0211(9) Uani 1 1 d . . .
H22C H 0.6437 0.8986 -0.1036 0.025 Uiso 1 1 calc . . .
H22D H 0.6698 1.0265 -0.0025 0.025 Uiso 1 1 calc . . .
C23B C 0.8551(4) 0.9725(3) -0.0130(3) 0.0170(8) Uani 1 1 d . . .
C24B C 0.8963(4) 0.9666(4) -0.1020(3) 0.0196(9) Uani 1 1 d . . .
H24B H 0.8268 0.9438 -0.1715 0.024 Uiso 1 1 calc R . .
C25B C 0.9626(4) 1.0063(4) 0.0896(3) 0.0208(9) Uani 1 1 d . . .
H25B H 0.9388 1.0106 0.1506 0.025 Uiso 1 1 calc R . .
O1M O 0.5299(3) 0.0423(3) 0.7624(2) 0.0362(8) Uani 1 1 d . . .
C1M C 0.5044(6) 0.1325(5) 0.6966(4) 0.0451(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O202 2.232(2) . ?
Cd1 N11A 2.293(3) . ?
Cd1 O102 2.312(2) . ?
Cd1 O201 2.346(2) 2_766 ?
Cd1 N11B 2.454(3) . ?
Cd1 O101 2.457(2) . ?
Cd1 C100 2.728(4) . ?
O101 C100 1.250(4) . ?
O102 C100 1.274(4) . ?
C100 C101 1.512(5) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
O201 C200 1.264(4) . ?
O201 Cd1 2.346(2) 2_766 ?
O202 C200 1.261(4) . ?
C200 C201 1.504(5) . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
N11A C12A 1.341(4) . ?
N11A C13A 1.347(4) . ?
N12A C21A 1.355(4) . ?
N12A C11A 1.403(4) . ?
N12A H12A 0.8600 . ?
C11A C12A 1.388(5) . ?
C11A C15A 1.399(4) . ?
C12A H12B 0.9300 . ?
C13A C14A 1.385(5) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.381(5) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
O21A C21A 1.232(4) . ?
C21A C22A 1.519(5) . ?
C22A C23A 1.513(4) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C25A 1.394(5) . ?
C23A C24A 1.397(4) . ?
C24A C25A 1.388(4) 2_565 ?
C24A H24A 0.9300 . ?
C25A C24A 1.388(4) 2_565 ?
C25A H25A 0.9300 . ?
N11B C13B 1.350(4) . ?
N11B C12B 1.345(4) . ?
N12B C21B 1.357(4) . ?
N12B C11B 1.417(4) . ?
N12B H12C 0.8600 . ?
C11B C15B 1.385(5) . ?
C11B C12B 1.393(4) . ?
C12B H12D 0.9300 . ?
C13B C14B 1.380(5) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.375(5) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
O21B C21B 1.231(4) . ?
C21B C22B 1.521(5) . ?
C22B C23B 1.511(5) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B C24B 1.394(5) . ?
C23B C25B 1.393(5) . ?
C24B C25B 1.380(5) 2_775 ?
C24B H24B 0.9300 . ?
C25B C24B 1.380(5) 2_775 ?
C25B H25B 0.9300 . ?
O1M C1M 1.432(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O202 Cd1 N11A 91.27(9) . . ?
O202 Cd1 O102 125.27(9) . . ?
N11A Cd1 O102 143.41(9) . . ?
O202 Cd1 O201 100.05(8) . 2_766 ?
N11A Cd1 O201 87.45(9) . 2_766 ?
O102 Cd1 O201 84.52(8) . 2_766 ?
O202 Cd1 N11B 83.04(9) . . ?
N11A Cd1 N11B 98.25(10) . . ?
O102 Cd1 N11B 89.03(9) . . ?
O201 Cd1 N11B 173.50(9) 2_766 . ?
O202 Cd1 O101 168.25(8) . . ?
N11A Cd1 O101 89.74(9) . . ?
O102 Cd1 O101 55.00(8) . . ?
O201 Cd1 O101 91.69(8) 2_766 . ?
N11B Cd1 O101 85.23(9) . . ?
O202 Cd1 C100 151.72(10) . . ?
N11A Cd1 C100 116.42(10) . . ?
O102 Cd1 C100 27.75(9) . . ?
O201 Cd1 C100 87.50(9) 2_766 . ?
N11B Cd1 C100 87.15(9) . . ?
O101 Cd1 C100 27.26(9) . . ?
C100 O101 Cd1 88.5(2) . . ?
C100 O102 Cd1 94.6(2) . . ?
O101 C100 O102 121.9(3) . . ?
O101 C100 C101 119.4(3) . . ?
O102 C100 C101 118.8(3) . . ?
O101 C100 Cd1 64.22(18) . . ?
O102 C100 Cd1 57.66(17) . . ?
C101 C100 Cd1 176.0(3) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C200 O201 Cd1 119.9(2) . 2_766 ?
C200 O202 Cd1 109.6(2) . . ?
O201 C200 O202 122.9(3) . . ?
O201 C200 C201 119.8(3) . . ?
O202 C200 C201 117.2(3) . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C12A N11A C13A 118.9(3) . . ?
C12A N11A Cd1 119.8(2) . . ?
C13A N11A Cd1 121.3(2) . . ?
C21A N12A C11A 127.6(3) . . ?
C21A N12A H12A 116.2 . . ?
C11A N12A H12A 116.2 . . ?
C12A C11A N12A 124.7(3) . . ?
C12A C11A C15A 117.9(3) . . ?
N12A C11A C15A 117.4(3) . . ?
N11A C12A C11A 122.7(3) . . ?
N11A C12A H12B 118.7 . . ?
C11A C12A H12B 118.7 . . ?
N11A C13A C14A 122.1(3) . . ?
N11A C13A H13A 119.0 . . ?
C14A C13A H13A 119.0 . . ?
C15A C14A C13A 118.8(3) . . ?
C15A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
C14A C15A C11A 119.7(3) . . ?
C14A C15A H15A 120.2 . . ?
C11A C15A H15A 120.2 . . ?
O21A C21A N12A 123.4(3) . . ?
O21A C21A C22A 121.5(3) . . ?
N12A C21A C22A 115.1(3) . . ?
C23A C22A C21A 109.4(3) . . ?
C23A C22A H22A 109.8 . . ?
C21A C22A H22A 109.8 . . ?
C23A C22A H22B 109.8 . . ?
C21A C22A H22B 109.8 . . ?
H22A C22A H22B 108.2 . . ?
C25A C23A C24A 118.5(3) . . ?
C25A C23A C22A 120.6(3) . . ?
C24A C23A C22A 120.8(3) . . ?
C23A C24A C25A 120.6(3) . 2_565 ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 2_565 . ?
C23A C25A C24A 120.9(3) . 2_565 ?
C23A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 2_565 . ?
C13B N11B C12B 118.2(3) . . ?
C13B N11B Cd1 120.5(2) . . ?
C12B N11B Cd1 119.6(2) . . ?
C21B N12B C11B 127.5(3) . . ?
C21B N12B H12C 116.2 . . ?
C11B N12B H12C 116.2 . . ?
C15B C11B C12B 118.8(3) . . ?
C15B C11B N12B 119.1(3) . . ?
C12B C11B N12B 122.1(3) . . ?
N11B C12B C11B 122.1(3) . . ?
N11B C12B H12D 118.9 . . ?
C11B C12B H12D 118.9 . . ?
N11B C13B C14B 122.5(3) . . ?
N11B C13B H13B 118.7 . . ?
C14B C13B H13B 118.7 . . ?
C15B C14B C13B 119.1(3) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C11B 119.2(3) . . ?
C14B C15B H15B 120.4 . . ?
C11B C15B H15B 120.4 . . ?
O21B C21B N12B 123.6(3) . . ?
O21B C21B C22B 122.2(3) . . ?
N12B C21B C22B 114.2(3) . . ?
C23B C22B C21B 111.5(3) . . ?
C23B C22B H22C 109.3 . . ?
C21B C22B H22C 109.3 . . ?
C23B C22B H22D 109.3 . . ?
C21B C22B H22D 109.3 . . ?
H22C C22B H22D 108.0 . . ?
C24B C23B C25B 117.3(3) . . ?
C24B C23B C22B 121.6(3) . . ?
C25B C23B C22B 121.1(3) . . ?
C25B C24B C23B 121.7(3) 2_775 . ?
C25B C24B H24B 119.2 2_775 . ?
C23B C24B H24B 119.2 . . ?
C24B C25B C23B 121.0(3) 2_775 . ?
C24B C25B H25B 119.5 2_775 . ?
C23B C25B H25B 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O202 Cd1 O101 C100 -96.3(5) . . . . ?
N11A Cd1 O101 C100 168.66(19) . . . . ?
O102 Cd1 O101 C100 -0.89(17) . . . . ?
O201 Cd1 O101 C100 81.22(19) 2_766 . . . ?
N11B Cd1 O101 C100 -93.04(19) . . . . ?
O202 Cd1 O102 C100 166.49(17) . . . . ?
N11A Cd1 O102 C100 -16.9(3) . . . . ?
O201 Cd1 O102 C100 -95.06(19) 2_766 . . . ?
N11B Cd1 O102 C100 85.73(19) . . . . ?
O101 Cd1 O102 C100 0.87(17) . . . . ?
Cd1 O101 C100 O102 1.6(3) . . . . ?
Cd1 O101 C100 C101 -178.2(3) . . . . ?
Cd1 O102 C100 O101 -1.7(3) . . . . ?
Cd1 O102 C100 C101 178.1(3) . . . . ?
O202 Cd1 C100 O101 154.71(18) . . . . ?
N11A Cd1 C100 O101 -12.7(2) . . . . ?
O102 Cd1 C100 O101 178.4(3) . . . . ?
O201 Cd1 C100 O101 -98.59(19) 2_766 . . . ?
N11B Cd1 C100 O101 85.11(19) . . . . ?
O202 Cd1 C100 O102 -23.7(3) . . . . ?
N11A Cd1 C100 O102 168.87(17) . . . . ?
O201 Cd1 C100 O102 82.97(18) 2_766 . . . ?
N11B Cd1 C100 O102 -93.33(19) . . . . ?
O101 Cd1 C100 O102 -178.4(3) . . . . ?
O202 Cd1 C100 C101 -49(4) . . . . ?
N11A Cd1 C100 C101 143(3) . . . . ?
O102 Cd1 C100 C101 -26(3) . . . . ?
O201 Cd1 C100 C101 57(3) 2_766 . . . ?
N11B Cd1 C100 C101 -119(3) . . . . ?
O101 Cd1 C100 C101 156(4) . . . . ?
N11A Cd1 O202 C200 -150.5(2) . . . . ?
O102 Cd1 O202 C200 27.5(2) . . . . ?
O201 Cd1 O202 C200 -62.9(2) 2_766 . . . ?
N11B Cd1 O202 C200 111.3(2) . . . . ?
O101 Cd1 O202 C200 114.6(4) . . . . ?
C100 Cd1 O202 C200 40.8(3) . . . . ?
Cd1 O201 C200 O202 97.4(3) 2_766 . . . ?
Cd1 O201 C200 C201 -85.4(3) 2_766 . . . ?
Cd1 O202 C200 O201 2.9(4) . . . . ?
Cd1 O202 C200 C201 -174.5(2) . . . . ?
O202 Cd1 N11A C12A -51.3(2) . . . . ?
O102 Cd1 N11A C12A 131.4(2) . . . . ?
O201 Cd1 N11A C12A -151.3(2) 2_766 . . . ?
N11B Cd1 N11A C12A 31.8(2) . . . . ?
O101 Cd1 N11A C12A 117.0(2) . . . . ?
C100 Cd1 N11A C12A 122.8(2) . . . . ?
O202 Cd1 N11A C13A 130.7(3) . . . . ?
O102 Cd1 N11A C13A -46.6(3) . . . . ?
O201 Cd1 N11A C13A 30.6(3) 2_766 . . . ?
N11B Cd1 N11A C13A -146.2(2) . . . . ?
O101 Cd1 N11A C13A -61.1(3) . . . . ?
C100 Cd1 N11A C13A -55.3(3) . . . . ?
C21A N12A C11A C12A 8.1(5) . . . . ?
C21A N12A C11A C15A -173.1(3) . . . . ?
C13A N11A C12A C11A 0.5(5) . . . . ?
Cd1 N11A C12A C11A -177.6(2) . . . . ?
N12A C11A C12A N11A 178.1(3) . . . . ?
C15A C11A C12A N11A -0.7(5) . . . . ?
C12A N11A C13A C14A -0.3(5) . . . . ?
Cd1 N11A C13A C14A 177.8(2) . . . . ?
N11A C13A C14A C15A 0.3(5) . . . . ?
C13A C14A C15A C11A -0.5(5) . . . . ?
C12A C11A C15A C14A 0.7(5) . . . . ?
N12A C11A C15A C14A -178.2(3) . . . . ?
C11A N12A C21A O21A 2.8(5) . . . . ?
C11A N12A C21A C22A -175.2(3) . . . . ?
O21A C21A C22A C23A -72.3(4) . . . . ?
N12A C21A C22A C23A 105.8(3) . . . . ?
C21A C22A C23A C25A -69.8(4) . . . . ?
C21A C22A C23A C24A 108.3(4) . . . . ?
C25A C23A C24A C25A -0.1(6) . . . 2_565 ?
C22A C23A C24A C25A -178.1(3) . . . 2_565 ?
C24A C23A C25A C24A 0.1(6) . . . 2_565 ?
C22A C23A C25A C24A 178.1(3) . . . 2_565 ?
O202 Cd1 N11B C13B -16.1(3) . . . . ?
N11A Cd1 N11B C13B -106.4(3) . . . . ?
O102 Cd1 N11B C13B 109.6(3) . . . . ?
O201 Cd1 N11B C13B 102.6(8) 2_766 . . . ?
O101 Cd1 N11B C13B 164.6(3) . . . . ?
C100 Cd1 N11B C13B 137.3(3) . . . . ?
O202 Cd1 N11B C12B 179.1(3) . . . . ?
N11A Cd1 N11B C12B 88.8(3) . . . . ?
O102 Cd1 N11B C12B -55.2(3) . . . . ?
O201 Cd1 N11B C12B -62.2(9) 2_766 . . . ?
O101 Cd1 N11B C12B -0.3(3) . . . . ?
C100 Cd1 N11B C12B -27.5(3) . . . . ?
C21B N12B C11B C15B 154.7(4) . . . . ?
C21B N12B C11B C12B -28.1(5) . . . . ?
C13B N11B C12B C11B -0.6(5) . . . . ?
Cd1 N11B C12B C11B 164.6(3) . . . . ?
C15B C11B C12B N11B -0.8(5) . . . . ?
N12B C11B C12B N11B -177.9(3) . . . . ?
C12B N11B C13B C14B 1.7(5) . . . . ?
Cd1 N11B C13B C14B -163.3(3) . . . . ?
N11B C13B C14B C15B -1.4(6) . . . . ?
C13B C14B C15B C11B -0.1(5) . . . . ?
C12B C11B C15B C14B 1.1(5) . . . . ?
N12B C11B C15B C14B 178.4(3) . . . . ?
C11B N12B C21B O21B -3.7(6) . . . . ?
C11B N12B C21B C22B 174.4(3) . . . . ?
O21B C21B C22B C23B 109.2(4) . . . . ?
N12B C21B C22B C23B -68.9(4) . . . . ?
C21B C22B C23B C24B 134.2(3) . . . . ?
C21B C22B C23B C25B -44.8(5) . . . . ?
C25B C23B C24B C25B -0.4(6) . . . 2_775 ?
C22B C23B C24B C25B -179.4(3) . . . 2_775 ?
C24B C23B C25B C24B 0.3(6) . . . 2_775 ?
C22B C23B C25B C24B 179.5(3) . . . 2_775 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.098
